NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
380570 | 1iez | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1iez save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 217 _NOE_completeness_stats.Total_atom_count 3239 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1120 _NOE_completeness_stats.Use_intra_residue_restraints no _NOE_completeness_stats.Redundancy_threshold_pct 5.0 _NOE_completeness_stats.Distance_averaging_power 1.00 _NOE_completeness_stats.Completeness_cutoff 4.00 _NOE_completeness_stats.Completeness_cumulative_pct 20.0 _NOE_completeness_stats.Constraint_unexpanded_count 655 _NOE_completeness_stats.Constraint_count 655 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2046 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 0 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 655 _NOE_completeness_stats.Constraint_expected_count 2046 _NOE_completeness_stats.Constraint_matched_count 409 _NOE_completeness_stats.Constraint_unmatched_count 246 _NOE_completeness_stats.Constraint_exp_nonobs_count 1637 _NOE_completeness_stats.Details ; A detailed methodology description is available at: http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html Please note that the contributions in ambiguous restraints are considered separate 'restraints' for the sets defined below. The cut off for all statistics except those in the by-shell table is given below by the above tag: _NOE_completeness_stats.Completeness_cutoff Description of the tags in this list: * 1 * Administrative tag * 2 * Administrative tag * 3 * Administrative tag * 4 * Number of models * 5 * Number of residues * 6 * Number of atoms * 7 * Standard set name of observable atom definitions see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999). * 8 * Observable atom(group)s * 9 * Include intra residue restraints * 10 * Surplus threshold for determining redundant restraints * 11 * Power for averaging the distance over models * 12 * Up to what distance are NOEs expected * 13 * Cumulative completeness percentage * 14 * Number of unexpanded restraints in restraint list. * 15 * Number of restraints in restraint list. Set U * 16 * Expected restraints based on criteria in list. Set V Set V differs from set B only if intra residue restraints are analyzed. * 17 * Exceptional restraints, i.e. with an unknown atom.Set E * 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O Even though restraints with these atom types might have been observed they are excluded from the analysis. * 19 * Intra-residue restraints if not to be analyzed. Set I * 20 * Surplus like double restraints. Set S * 21 * Observed restraints. Set A = U - (E u O u I u S) * 22 * Expected restraints based on criteria as in A. Set B = V - (I u S) * 23 * Observed restraints matched to the expected. Set M = A n B * 24 * Observed restraints that were not expected. Set C = A - M * 25 * Expected restraints that were not observed. Set D = B - M * 26 * This tag Description of the tags in the class table: * 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts. Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular. * 2 * Observed restraints. Set A = U - (E u O u I u S) * 3 * Expected restraints based on criteria as in A. Set B = V - (I u S) * 4 * Observed restraints matched to the expected. Set M = A n B * 5 * Completeness percentage * 6 * Standard deviation from the average over the classes. * 7 * Extra information * 8 * Administrative tag * 9 * Administrative tag Description of the tags in the shell table. The first row shows the lower limit of the shells requested and The last row shows the total number of restraints over the shells. * 1 * Description of the content of the row: edges, shell, or sums. The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others. * 2 * Lower limit of shell of expected restraints. * 3 * Upper limit of shell of expected restraints. * 4 * Expected restraints based on criteria as in A. Set B = V - (I u S) * 5 * Observed restraints matched to the expected. Set M = A n B * 6 * Matched restraints with experimental distance in shell 1 * 7 * Matched restraints with experimental distance in shell 2 * 8 * Matched restraints with experimental distance in shell 3 * 9 * Matched restraints with experimental distance in shell 4 * 10 * Matched restraints with experimental distance in shell 5 * 11 * Matched restraints with experimental distance in shell 6 * 12 * Matched restraints with experimental distance in shell 7 * 13 * Matched restraints with experimental distance in shell 8 * 14 * Matched restraints with experimental distance in shell 9 * 15 * Matched restraints overflowing the last shell * 16 * Completeness percentage for this shell * 17 * Completeness percentage up to upper limit of this shell * 18 * Administrative tag * 19 * Administrative tag Description of the tags in the residue table: * 1 * Chain identifier * 2 * Residue number * 3 * Residue name * 4 * Observable atom(group)s for this residue. * 5 * Observed restraints. Set A = U - (E u O u I u S) * 6 * Expected restraints based on criteria as in A. Set B = V - (I u S) * 7 * Observed restraints matched to the expected. Set M = A n B * 8 * Completeness percentage * 9 * Standard deviation from the average over the residues. * 10 * Extra information * 11 * Administrative tag * 12 * Administrative tag ; loop_ _NOE_completeness_class.Type _NOE_completeness_class.Constraint_observed_count _NOE_completeness_class.Constraint_expected_count _NOE_completeness_class.Constraint_matched_count _NOE_completeness_class.Completeness_cumulative_pct _NOE_completeness_class.Std_dev _NOE_completeness_class.Details intraresidue 0 0 0 . . "no intras" sequential 294 828 258 31.2 1.0 >sigma medium-range 143 438 53 12.1 -0.5 . long-range 218 780 98 12.6 -0.5 . intermolecular 0 0 0 . . "no multimer" stop_ loop_ _NOE_completeness_shell.Type _NOE_completeness_shell.Shell_start _NOE_completeness_shell.Shell_end _NOE_completeness_shell.Constraint_expected_count _NOE_completeness_shell.Constraint_matched_count _NOE_completeness_shell.Matched_shell_1 _NOE_completeness_shell.Matched_shell_2 _NOE_completeness_shell.Matched_shell_3 _NOE_completeness_shell.Matched_shell_4 _NOE_completeness_shell.Matched_shell_5 _NOE_completeness_shell.Matched_shell_6 _NOE_completeness_shell.Matched_shell_7 _NOE_completeness_shell.Matched_shell_8 _NOE_completeness_shell.Matched_shell_9 _NOE_completeness_shell.Matched_shell_overflow _NOE_completeness_shell.Completeness_shell_pct _NOE_completeness_shell.Completeness_cumulative_pct edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . . shell 0.00 2.00 6 2 0 1 0 0 0 0 0 0 . 1 33.3 33.3 shell 2.00 2.50 156 74 0 49 1 17 0 1 4 0 . 2 47.4 46.9 shell 2.50 3.00 341 112 0 71 2 12 1 6 9 0 . 11 32.8 37.4 shell 3.00 3.50 539 89 0 13 0 35 4 9 10 0 . 18 16.5 26.6 shell 3.50 4.00 1004 132 0 2 4 42 8 31 12 0 . 33 13.1 20.0 shell 4.00 4.50 1677 115 0 0 0 0 1 65 7 0 . 42 6.9 14.1 shell 4.50 5.00 2506 82 0 0 0 0 1 34 10 0 . 37 3.3 9.7 shell 5.00 5.50 3176 23 0 0 0 0 0 1 1 1 . 20 0.7 6.7 shell 5.50 6.00 3668 17 0 0 0 0 0 0 0 0 . 17 0.5 4.9 shell 6.00 6.50 4360 7 0 0 0 0 0 0 0 0 . 7 0.2 3.7 shell 6.50 7.00 4657 1 0 0 0 0 0 0 0 0 . 1 0.0 3.0 shell 7.00 7.50 5142 1 0 0 0 0 0 0 0 0 . 1 0.0 2.4 shell 7.50 8.00 5717 0 0 0 0 0 0 0 0 0 . 0 0.0 2.0 shell 8.00 8.50 6192 0 0 0 0 0 0 0 0 0 . 0 0.0 1.7 shell 8.50 9.00 6916 0 0 0 0 0 0 0 0 0 . 0 0.0 1.4 sums . . 46057 655 0 136 7 106 15 147 53 1 . 190 . . stop_ loop_ _NOE_completeness_comp.Entity_assembly_ID _NOE_completeness_comp.Comp_index_ID _NOE_completeness_comp.Comp_ID _NOE_completeness_comp.Obs_atom_count _NOE_completeness_comp.Constraint_observed_count _NOE_completeness_comp.Constraint_expected_count _NOE_completeness_comp.Constraint_matched_count _NOE_completeness_comp.Completeness_cumulative_pct _NOE_completeness_comp.Std_dev _NOE_completeness_comp.Details 1 1 MET 6 0 3 0 0.0 -1.3 >sigma 1 2 ASN 6 1 6 1 16.7 -0.4 . 1 3 GLN 7 3 8 3 37.5 0.8 . 1 4 THR 4 4 14 4 28.6 0.3 . 1 5 LEU 7 4 11 4 36.4 0.7 . 1 6 LEU 7 10 21 7 33.3 0.5 . 1 7 SER 4 4 12 4 33.3 0.5 . 1 8 SER 4 6 9 4 44.4 1.1 >sigma 1 9 PHE 7 5 7 5 71.4 2.6 >sigma 1 10 GLY 3 8 5 5 100.0 4.2 >sigma 1 11 THR 4 5 11 3 27.3 0.2 . 1 12 PRO 5 0 10 0 0.0 -1.3 >sigma 1 13 PHE 7 8 22 6 27.3 0.2 . 1 14 GLU 5 7 14 6 42.9 1.1 >sigma 1 15 ARG 7 6 13 5 38.5 0.8 . 1 16 VAL 5 22 45 17 37.8 0.8 . 1 17 GLU 5 8 22 8 36.4 0.7 . 1 18 ASN 6 5 14 3 21.4 -0.1 . 1 19 ALA 3 9 24 7 29.2 0.3 . 1 20 LEU 7 10 28 7 25.0 0.1 . 1 21 ALA 3 5 15 4 26.7 0.2 . 1 22 ALA 3 5 12 4 33.3 0.5 . 1 23 LEU 7 6 21 4 19.0 -0.2 . 1 24 ARG 7 7 11 4 36.4 0.7 . 1 25 GLU 5 6 7 5 71.4 2.6 >sigma 1 26 GLY 3 7 6 5 83.3 3.3 >sigma 1 27 ARG 7 6 9 6 66.7 2.4 >sigma 1 28 GLY 3 13 12 6 50.0 1.4 >sigma 1 29 VAL 5 14 37 9 24.3 0.1 . 1 30 MET 6 6 38 4 10.5 -0.7 . 1 31 VAL 5 10 38 6 15.8 -0.4 . 1 32 LEU 7 0 10 0 0.0 -1.3 >sigma 1 33 ASP 4 0 9 0 0.0 -1.3 >sigma 1 34 ASP 4 0 6 0 0.0 -1.3 >sigma 1 35 GLU 5 0 6 0 0.0 -1.3 >sigma 1 36 ASP 4 0 7 0 0.0 -1.3 >sigma 1 37 ARG 7 0 9 0 0.0 -1.3 >sigma 1 38 GLU 5 0 10 0 0.0 -1.3 >sigma 1 39 ASN 6 0 8 0 0.0 -1.3 >sigma 1 40 GLU 5 0 7 0 0.0 -1.3 >sigma 1 41 GLY 3 0 8 0 0.0 -1.3 >sigma 1 42 ASP 4 0 14 0 0.0 -1.3 >sigma 1 43 MET 6 4 33 3 9.1 -0.8 . 1 44 ILE 6 13 44 10 22.7 -0.0 . 1 45 PHE 7 8 28 6 21.4 -0.1 . 1 46 PRO 5 2 25 2 8.0 -0.8 . 1 47 ALA 3 9 41 6 14.6 -0.5 . 1 48 GLU 5 7 23 4 17.4 -0.3 . 1 49 THR 4 7 19 4 21.1 -0.1 . 1 50 MET 6 5 32 2 6.3 -0.9 . 1 51 THR 4 7 20 2 10.0 -0.7 . 1 52 VAL 5 12 46 6 13.0 -0.6 . 1 53 GLU 5 7 17 5 29.4 0.3 . 1 54 GLN 7 8 20 6 30.0 0.4 . 1 55 MET 6 9 38 7 18.4 -0.3 . 1 56 ALA 3 8 20 6 30.0 0.4 . 1 57 LEU 7 8 27 3 11.1 -0.7 . 1 58 THR 4 7 26 6 23.1 -0.0 . 1 59 ILE 6 8 22 5 22.7 -0.0 . 1 60 ARG 7 5 17 5 29.4 0.3 . 1 61 HIS 6 5 10 3 30.0 0.4 . 1 62 GLY 3 9 9 5 55.6 1.8 >sigma 1 63 SER 4 7 6 4 66.7 2.4 >sigma 1 64 GLY 3 5 8 4 50.0 1.4 >sigma 1 65 ILE 6 13 14 7 50.0 1.4 >sigma 1 66 VAL 5 4 44 2 4.5 -1.0 >sigma 1 67 CYS 4 12 13 5 38.5 0.8 . 1 68 LEU 7 16 45 8 17.8 -0.3 . 1 69 CYS 4 9 30 5 16.7 -0.4 . 1 70 ILE 6 16 38 9 23.7 0.0 . 1 71 THR 4 9 27 5 18.5 -0.3 . 1 72 GLU 5 5 13 2 15.4 -0.4 . 1 73 ASP 4 7 18 5 27.8 0.2 . 1 74 ARG 7 7 14 5 35.7 0.7 . 1 75 ARG 7 8 29 7 24.1 0.0 . 1 76 LYS 7 9 19 7 36.8 0.7 . 1 77 GLN 7 7 13 5 38.5 0.8 . 1 78 LEU 7 12 18 7 38.9 0.8 . 1 79 ASP 4 6 8 5 62.5 2.1 >sigma 1 80 LEU 7 6 18 3 16.7 -0.4 . 1 81 PRO 5 1 9 1 11.1 -0.7 . 1 82 MET 6 3 16 2 12.5 -0.6 . 1 83 MET 6 0 6 0 0.0 -1.3 >sigma 1 84 VAL 5 6 13 3 23.1 -0.0 . 1 85 GLU 5 3 6 3 50.0 1.4 >sigma 1 86 ASN 6 4 8 4 50.0 1.4 >sigma 1 87 ASN 6 1 5 1 20.0 -0.2 . 1 88 THR 4 0 6 0 0.0 -1.3 >sigma 1 89 SER 4 0 9 0 0.0 -1.3 >sigma 1 90 ALA 3 0 9 0 0.0 -1.3 >sigma 1 91 TYR 6 0 7 0 0.0 -1.3 >sigma 1 92 GLY 3 1 7 1 14.3 -0.5 . 1 93 THR 4 1 14 1 7.1 -0.9 . 1 94 GLY 3 1 8 1 12.5 -0.6 . 1 95 PHE 7 8 15 5 33.3 0.5 . 1 96 THR 4 8 9 5 55.6 1.8 >sigma 1 97 VAL 5 11 19 5 26.3 0.2 . 1 98 THR 4 7 28 2 7.1 -0.9 . 1 99 ILE 6 14 43 8 18.6 -0.3 . 1 100 GLU 5 10 28 4 14.3 -0.5 . 1 101 ALA 3 5 20 1 5.0 -1.0 . 1 102 ALA 3 8 16 5 31.3 0.4 . 1 103 GLU 5 7 11 4 36.4 0.7 . 1 104 GLY 3 4 8 4 50.0 1.4 >sigma 1 105 VAL 5 8 34 6 17.6 -0.3 . 1 106 THR 4 4 8 2 25.0 0.1 . 1 107 THR 4 5 12 3 25.0 0.1 . 1 108 GLY 3 6 8 4 50.0 1.4 >sigma 1 109 VAL 5 7 12 3 25.0 0.1 . 1 110 SER 4 4 19 2 10.5 -0.7 . 1 111 ALA 3 8 30 4 13.3 -0.5 . 1 112 ALA 3 7 18 5 27.8 0.2 . 1 113 ASP 4 5 13 3 23.1 -0.0 . 1 114 ARG 7 6 34 5 14.7 -0.5 . 1 115 ILE 6 13 54 7 13.0 -0.6 . 1 116 THR 4 3 20 3 15.0 -0.5 . 1 117 THR 4 5 28 3 10.7 -0.7 . 1 118 VAL 5 6 41 5 12.2 -0.6 . 1 119 ARG 7 6 21 5 23.8 0.0 . 1 120 ALA 3 6 20 4 20.0 -0.2 . 1 121 ALA 3 5 32 5 15.6 -0.4 . 1 122 ILE 6 8 22 3 13.6 -0.5 . 1 123 ALA 3 7 11 4 36.4 0.7 . 1 124 ASP 4 3 7 3 42.9 1.1 >sigma 1 125 GLY 3 5 7 5 71.4 2.6 >sigma 1 126 ALA 3 4 7 3 42.9 1.1 >sigma 1 127 LYS 7 3 9 0 0.0 -1.3 >sigma 1 128 PRO 5 1 9 1 11.1 -0.7 . 1 129 SER 4 5 12 3 25.0 0.1 . 1 130 ASP 4 4 8 4 50.0 1.4 >sigma 1 131 LEU 7 21 41 11 26.8 0.2 . 1 132 ASN 6 8 10 3 30.0 0.4 . 1 133 ARG 7 2 25 1 4.0 -1.1 >sigma 1 134 PRO 5 0 15 0 0.0 -1.3 >sigma 1 135 GLY 3 7 17 3 17.6 -0.3 . 1 136 HIS 6 7 9 4 44.4 1.1 >sigma 1 137 VAL 5 8 36 6 16.7 -0.4 . 1 138 PHE 7 10 24 6 25.0 0.1 . 1 139 PRO 5 3 25 2 8.0 -0.8 . 1 140 LEU 7 14 15 6 40.0 0.9 . 1 141 ARG 7 4 10 2 20.0 -0.2 . 1 142 ALA 3 7 13 2 15.4 -0.4 . 1 143 GLN 7 3 6 0 0.0 -1.3 >sigma 1 144 ALA 3 4 8 2 25.0 0.1 . 1 145 GLY 3 6 9 5 55.6 1.8 >sigma 1 146 GLY 3 8 8 5 62.5 2.1 >sigma 1 147 VAL 5 12 41 5 12.2 -0.6 . 1 148 LEU 7 11 31 5 16.1 -0.4 . 1 149 THR 4 5 7 3 42.9 1.1 >sigma 1 150 ARG 7 4 12 2 16.7 -0.4 . 1 151 GLY 3 3 7 2 28.6 0.3 . 1 152 GLY 3 8 10 3 30.0 0.4 . 1 153 HIS 6 5 12 2 16.7 -0.4 . 1 154 THR 4 6 14 3 21.4 -0.1 . 1 155 GLU 5 3 16 2 12.5 -0.6 . 1 156 ALA 3 0 28 0 0.0 -1.3 >sigma 1 157 THR 4 1 27 1 3.7 -1.1 >sigma 1 158 ILE 6 14 52 11 21.2 -0.1 . 1 159 ASP 4 5 25 3 12.0 -0.6 . 1 160 LEU 7 5 45 4 8.9 -0.8 . 1 161 MET 6 4 27 2 7.4 -0.9 . 1 162 THR 4 5 26 4 15.4 -0.4 . 1 163 LEU 7 13 46 3 6.5 -0.9 . 1 164 ALA 3 6 17 3 17.6 -0.3 . 1 165 GLY 3 6 7 4 57.1 1.8 >sigma 1 166 PHE 7 6 8 4 50.0 1.4 >sigma 1 167 LYS 7 5 9 2 22.2 -0.1 . 1 168 PRO 5 1 10 1 10.0 -0.7 . 1 169 ALA 3 10 25 7 28.0 0.3 . 1 170 GLY 3 10 22 6 27.3 0.2 . 1 171 VAL 5 13 55 9 16.4 -0.4 . 1 172 LEU 7 16 43 6 14.0 -0.5 . 1 173 CYS 4 3 22 2 9.1 -0.8 . 1 174 GLU 5 0 8 0 0.0 -1.3 >sigma 1 175 LEU 7 10 39 4 10.3 -0.7 . 1 176 THR 4 2 8 1 12.5 -0.6 . 1 177 ASN 6 9 13 2 15.4 -0.4 . 1 178 ASP 4 6 5 3 60.0 2.0 >sigma 1 179 ASP 4 5 14 4 28.6 0.3 . 1 180 GLY 3 6 9 4 44.4 1.1 >sigma 1 181 THR 4 8 10 5 50.0 1.4 >sigma 1 182 MET 6 4 3 1 33.3 0.5 . 1 183 ALA 3 4 10 0 0.0 -1.3 >sigma 1 184 ARG 7 2 7 0 0.0 -1.3 >sigma 1 185 ALA 3 0 12 0 0.0 -1.3 >sigma 1 186 PRO 5 0 11 0 0.0 -1.3 >sigma 1 187 GLU 5 5 16 2 12.5 -0.6 . 1 188 CYS 4 4 21 4 19.0 -0.2 . 1 189 ILE 6 10 56 7 12.5 -0.6 . 1 190 GLU 5 8 26 6 23.1 -0.0 . 1 191 PHE 7 14 27 10 37.0 0.7 . 1 192 ALA 3 10 26 8 30.8 0.4 . 1 193 ASN 6 8 36 7 19.4 -0.2 . 1 194 LYS 7 8 12 6 50.0 1.4 >sigma 1 195 HIS 6 6 11 5 45.5 1.2 >sigma 1 196 ASN 6 5 7 4 57.1 1.8 >sigma 1 197 MET 6 5 15 3 20.0 -0.2 . 1 198 ALA 3 8 15 2 13.3 -0.5 . 1 199 LEU 7 11 43 6 14.0 -0.5 . 1 200 VAL 5 7 36 5 13.9 -0.5 . 1 201 THR 4 2 13 1 7.7 -0.9 . 1 202 ILE 6 7 30 3 10.0 -0.7 . 1 203 GLU 5 0 16 0 0.0 -1.3 >sigma 1 204 ASP 4 2 13 1 7.7 -0.9 . 1 205 LEU 7 7 61 4 6.6 -0.9 . 1 206 VAL 5 10 49 6 12.2 -0.6 . 1 207 ALA 3 5 21 4 19.0 -0.2 . 1 208 TYR 6 16 40 12 30.0 0.4 . 1 209 ARG 7 7 33 3 9.1 -0.8 . 1 210 GLN 7 8 24 6 25.0 0.1 . 1 211 ALA 3 7 20 4 20.0 -0.2 . 1 212 HIS 6 6 14 6 42.9 1.1 >sigma 1 213 GLU 5 6 10 5 50.0 1.4 >sigma 1 214 ARG 7 5 15 4 26.7 0.2 . 1 215 LYS 7 2 6 1 16.7 -0.4 . 1 216 ALA 3 0 6 0 0.0 -1.3 >sigma 1 217 SER 4 0 3 0 0.0 -1.3 >sigma stop_ save_
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